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BZ8 : Summary
Code
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BZ8
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One-letter code
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X
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Molecule name
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4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL
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Systematic names
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Formula
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C16 H13 Cl N2 O3 S
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Formal charge
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0
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Molecular weight
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348.804 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3 |
SMILES
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CACTVS |
3.370 |
CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl |
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IUPAC InChI | InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3 |
IUPAC InChI key | RFRZSMIYYCXYNL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-05-10
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Last modified at
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2012-05-11
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Status
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Released
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Obsoleted
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Not Assigned
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